(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide

C37H61N13O11S2 — CID 53363015

About (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 53363015) has the molecular formula C37H61N13O11S2 and a molecular weight of 928.11 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 53363015
• Molecular Formula: C37H61N13O11S2
• Molecular Weight: 928.11 g/mol
• Exact Mass: 927.41
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C37H61N13O11S2/c1-3-18(2)28-34(59)45-20(7-8-25(40)51)31(56)46-22(14-26(41)52)32(57)47-23(17-63-62-16-19(39)29(54)49-37(10-5-11-37)36(61)48-28)35(60)50-13-4-6-24(50)33(58)44-21(9-12-38)30(55)43-15-27(42)53/h18-24,28H,3-17,38-39H2,1-2H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,61)(H,49,54)/t18-,19-,20-,21-,22-,23-,24-,28-/m0/s1
• InChIKey: CTMKIFQNZSFCLV-YKRQYRESSA-N
• XLogP: -5.70
• TPSA: 405.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.11
LogP ≤ 5	-5.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide (CID 53363015) is (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is CTMKIFQNZSFCLV-YKRQYRESSA-N. The full InChI is InChI=1S/C37H61N13O11S2/c1-3-18(2)28-34(59)45-20(7-8-25(40)51)31(56)46-22(14-26(41)52)32(57)47-23(17-63-62-16-19(39)29(54)49-37(10-5-11-37)36(61)48-28)35(60)50-13-4-6-24(50)33(58)44-21(9-12-38)30(55)43-15-27(42)53/h18-24,28H,3-17,38-39H2,1-2H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,61)(H,49,54)/t18-,19-,20-,21-,22-,23-,24-,28-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 928.11 g/mol, XLogP of -5.70, 15 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53363015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).